element(s): ['Hg', 'Se'] AFLOW prototype label: AB_hP6_154_a_b Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4068', '2.2402197', '0.31834337', '0.48778232'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'Se'] representative atom coordinates = [[0.31834337 0. 0.66666667] [0.48778232 0. 0.16666667]] spacegroup = 154 cell = [[4.4068, 0, 0], [-2.2034, 3.8164007493973, 0], [0, 0, 9.8722]] ========================================= Step Time Energy fmax BFGS: 0 15:55:58 -8.665674 2.4225 BFGS: 1 15:55:58 -8.889829 2.4638 BFGS: 2 15:55:58 -9.223075 2.5235 BFGS: 3 15:55:58 -9.568793 2.5878 BFGS: 4 15:55:58 -9.929427 2.6610 BFGS: 5 15:55:58 -10.305952 2.7369 BFGS: 6 15:55:58 -10.700287 2.8054 BFGS: 7 15:55:58 -11.113315 2.8812 BFGS: 8 15:55:58 -11.547036 2.9629 BFGS: 9 15:55:58 -12.003630 3.0539 BFGS: 10 15:55:58 -12.484982 3.1555 BFGS: 11 15:55:58 -12.992457 3.2768 BFGS: 12 15:55:58 -13.527313 3.3996 BFGS: 13 15:55:58 -14.090326 3.5333 BFGS: 14 15:55:58 -14.680940 3.6751 BFGS: 15 15:55:58 -15.298985 3.8258 BFGS: 16 15:55:58 -15.943788 3.9839 BFGS: 17 15:55:58 -16.614837 4.1639 BFGS: 18 15:55:58 -17.309376 4.3450 BFGS: 19 15:55:58 -18.027934 4.5230 BFGS: 20 15:55:58 -18.768375 4.6974 BFGS: 21 15:55:58 -19.526554 4.8755 BFGS: 22 15:55:58 -20.300863 5.0504 BFGS: 23 15:55:58 -21.083168 5.2160 BFGS: 24 15:55:58 -21.866707 5.3724 BFGS: 25 15:55:58 -22.642450 5.5155 BFGS: 26 15:55:58 -23.399760 5.7060 BFGS: 27 15:55:58 -24.116733 5.8104 BFGS: 28 15:55:58 -24.791910 5.8926 BFGS: 29 15:55:58 -25.418479 5.9528 BFGS: 30 15:55:58 -25.992864 5.9925 BFGS: 31 15:55:58 -26.514821 6.0070 BFGS: 32 15:55:58 -26.988237 6.0105 BFGS: 33 15:55:59 -27.419574 6.0179 BFGS: 34 15:55:59 -27.816100 6.0183 BFGS: 35 15:55:59 -28.186116 6.0301 BFGS: 36 15:55:59 -28.537115 6.0645 BFGS: 37 15:55:59 -28.876374 6.1215 BFGS: 38 15:55:59 -29.208355 6.1743 BFGS: 39 15:55:59 -29.536022 6.2375 BFGS: 40 15:55:59 -29.861596 6.3076 BFGS: 41 15:55:59 -30.186414 6.3837 BFGS: 42 15:55:59 -30.511117 6.4624 BFGS: 43 15:55:59 -30.835578 6.5339 BFGS: 44 15:55:59 -31.159661 6.5994 BFGS: 45 15:55:59 -31.484842 6.7189 BFGS: 46 15:55:59 -31.812068 6.8214 BFGS: 47 15:55:59 -32.149960 6.8837 BFGS: 48 15:55:59 -32.461351 6.8581 BFGS: 49 15:56:00 -33.000078 7.2731 BFGS: 50 15:56:00 -33.681620 7.9901 BFGS: 51 15:56:00 -34.421514 8.7640 BFGS: 52 15:56:00 -35.400069 10.1003 BFGS: 53 15:56:00 -36.057354 10.5417 BFGS: 54 15:56:00 -36.716409 10.9086 BFGS: 55 15:56:00 -37.409627 11.2399 BFGS: 56 15:56:00 -38.097972 11.4346 BFGS: 57 15:56:00 -38.812886 11.5624 BFGS: 58 15:56:00 -39.496528 11.4408 BFGS: 59 15:56:01 -40.209251 11.2039 BFGS: 60 15:56:01 -40.899816 10.7268 BFGS: 61 15:56:01 -41.575176 9.9326 BFGS: 62 15:56:01 -42.207651 8.5963 BFGS: 63 15:56:01 -42.786535 6.7018 BFGS: 64 15:56:01 -43.254369 3.9776 BFGS: 65 15:56:01 -43.545144 1.0140 BFGS: 66 15:56:01 -43.576957 0.2903 BFGS: 67 15:56:01 -43.581002 0.2360 BFGS: 68 15:56:01 -43.583040 0.0900 BFGS: 69 15:56:01 -43.583093 0.0194 BFGS: 70 15:56:02 -43.583096 0.0004 BFGS: 71 15:56:02 -43.583096 0.0000 BFGS: 72 15:56:02 -43.583096 0.0000 BFGS: 73 15:56:02 -43.583096 0.0000 BFGS: 74 15:56:02 -43.583096 0.0000 Minimization converged after 74 steps. Maximum force component: 6.310571395386099e-10 eV/Angstrom Maximum stress component: 3.685953039005493e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'Se', 'Se', 'Se'] basis = [[3.33333333e-01 0.00000000e+00 6.66666670e-01] [1.00000000e+00 3.33333333e-01 3.33333337e-01] [6.66666667e-01 6.66666667e-01 3.33333338e-09] [3.33333333e-01 3.16746741e-32 1.66666670e-01] [1.00000000e+00 3.33333333e-01 8.33333337e-01] [6.66666667e-01 6.66666667e-01 5.00000003e-01]] cellpar = Cell([[3.7063102063776663, -5.557595309020605e-17, 1.4390428493700427e-35], [-1.8531551031888331, 3.209758793028605, 2.80789785708742e-35], [4.3934166436584105e-35, 1.2622428100121805e-34, 4.5392844170314985]]) forces = [[ 6.31057140e-10 -9.46098509e-27 -2.38724268e-30] [-3.15528570e-10 5.46511514e-10 -4.77448535e-30] [-3.15528570e-10 -5.46511514e-10 8.35534937e-30] [ 5.54988612e-10 -8.32202901e-27 1.19362134e-30] [-2.77494306e-10 4.80634237e-10 4.20458960e-45] [-2.77494306e-10 -4.80634237e-10 2.38724268e-30]] stress = [ 3.68595304e-11 3.68595304e-11 -1.12493574e-11 -1.33183767e-45 -4.62205390e-46 1.53283699e-26] energy per atom = -7.263849274457293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP6_154_a_b, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.